Solvation pressure in ethanol by molecular dynamics simulations

Abstract

The results of all-atom molecular dynamics simulations of ethanol liquid and vapor using a modified version of the Cornell field [W. D. Cornell and P. Cieplak, J. Am. Chem. Soc. 117, 5179 (1995)] are presented. Excellent agreement with experiment is obtained for density, compressibility, and cohesive energy density. The ethanol liquid is subjected to uniform hydrostatic pressure in the range -1 to 15 kbar at room temperature and the vibrational frequency spectra are calculated. The peak frequencies of seven major vibrational modes are found to be accurate to within 100 cm(-1) of their experimental positions and the change of frequency as a function of pressure is consistent with Raman data. The change in bond length is found to be consistent with the solvation pressure model for all bonds except for O-H due to hydrogen bonding.

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